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Vibrational spectra and assignment, ab initio calculations and normal coordinate analysis for 3 methyl 3 vinyl cyclopropene


Baranović, Goran; Eckert Maksić, Mirjana; Golić, Mirta; Durig, James R.
Vibrational spectra and assignment, ab initio calculations and normal coordinate analysis for 3 methyl 3 vinyl cyclopropene // Journal of Raman spectroscopy, 24 (1993), 1; 31-41 doi:10.1002/jrs.1250240105 (podatak o recenziji nije dostupan, članak, ostalo)


Naslov
Vibrational spectra and assignment, ab initio calculations and normal coordinate analysis for 3 methyl 3 vinyl cyclopropene

Autori
Baranović, Goran ; Eckert Maksić, Mirjana ; Golić, Mirta ; Durig, James R.

Izvornik
Journal of Raman spectroscopy (1097-4555) 24 (1993), 1; 31-41

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, ostalo

Ključne riječi
Vibrational spectra ; 3-methyl-3-vinylcyclopropene

Sažetak
The Raman spectra (3400–10 cm−1) of liquid and solid 3-methyl-3-vinylcyclopropene, C3H2(CH3)CHCH2, and its isotopomer C3D2(CH3)CHCH2 were recorded. The temperature dependence of some band intensities and qualitiative depolarization ratios show that the thermodynamically preferred conformation is s-trans. The structural parameters and conformational stability of s-trans and gauche rotamers were obtained from ab initio calculations by employing both 3–21G and 6–31G* basis sets. Barriers to internal rotation and fundamental vibrational frequencies were calculated utilizing the 3–21G basis set. The ab initio results are consistent with the experimentally indicated greater stability of the s-trans relative to the gauche conformer.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • SCI-EXP, SSCI i/ili A&HCI


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